MMsINC Database Search


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MMsINC code: MMs02299828

Type: Neutral
Formula: C₁₇H₁₆O₆

SMILES:

O1CC(Cc2cc(O)c(OC)cc2)C(=O)c2c1cc(O)cc2O

InChI:

InChI=1/C17H16O6/c1-22-14-3-2-9(5-12(14)19)4-10-8-23-15-7-11(18)6-13(20)16(15)17(10)21/h2-3,5-7,10,18-20H,4,8H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.365 kcal/mol

Physical Properties
Molecular Weight: 316.309 g/mol	logS: -2.43939	SlogP: 2.24597	Reactive groups: 0

Topological Properties
Globularity: 0.0675878	Sterimol/B1: 2.31452	Sterimol/B2: 3.03982	Sterimol/B3: 3.88304
Sterimol/B4: 7.39051	Sterimol/L: 14.9303

Surface and Volume Properties
Accessible surface: 525.807	Positive charged surface: 358.717	Negative charged surface: 167.09	Volume: 281.875
Hydrophobic surface: 348.45	Hydrophilic surface: 177.357

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.